aiida-mcp
Control plane for AiiDA projects, managing project bindings and worker lifecycles, and exposing an MCP endpoint for the AiiDA ChatGPT plugin.
README
AiiDA MCP
aiida-mcp is the shared control plane for the AiiDA ChatGPT plugin and the
AiiDA Manager. It owns project bindings and worker lifecycles; it never adds
an HTTP listener to aiida-worker, which remains a stdio JSON-RPC process.
Run locally
uv run --project . aiida-mcp
The daemon binds to 127.0.0.1:8043 by default:
http://127.0.0.1:8043/is the local AiiDA Manager console.n-http://127.0.0.1:8043/api/projects` is its project API.http://127.0.0.1:8043/mcpis the ChatGPT Plugin's streamable MCP endpoint.
Set AIIDA_MCP_TOKEN before exposing /mcp through a tunnel. The token is a
development guard only; production deployment must replace it with OAuth and
project-level authorization.
Create an AiiDA Project from the Manager first. Its immutable project_ref
is the value placed in the ChatGPT Project instructions and passed to every
MCP tool. A project binds an AiiDA profile, interpreter and AiiDA Group UUID;
the Group label is only used until the worker's group-query protocol receives
native UUID filtering.
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